1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C22H23F5N4O2 — CID 70001899

IUPAC1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(F)cc2F)CC1
InChIInChI=1S/C22H23F5N4O2/c23-17-13-18(24)20(28-19(17)30-6-4-14(5-7-30)21(32)33)31-10-8-29(9-11-31)16-3-1-2-15(12-16)22(25,26)27/h1-3,12-14H,4-11H2,(H,32,33)
InChIKeyFHFXCLJASOMISB-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.01
Rot. Bonds4

About 1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 70001899) has the molecular formula C22H23F5N4O2 and a molecular weight of 470.44 g/mol. Its IUPAC name is 1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID70001899
Molecular FormulaC22H23F5N4O2
Molecular Weight470.44 g/mol
Exact Mass470.17
IUPAC Name1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(F)cc2F)CC1
InChIInChI=1S/C22H23F5N4O2/c23-17-13-18(24)20(28-19(17)30-6-4-14(5-7-30)21(32)33)31-10-8-29(9-11-31)16-3-1-2-15(12-16)22(25,26)27/h1-3,12-14H,4-11H2,(H,32,33)
InChIKeyFHFXCLJASOMISB-UHFFFAOYSA-N
XLogP4.01
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
CID 170716685
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90609854
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119349202
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 155510162
2-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 21096919
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 70001899) is 1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(F)cc2F)CC1.
What is the InChIKey of 1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is FHFXCLJASOMISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O2/c23-17-13-18(24)20(28-19(17)30-6-4-14(5-7-30)21(32)33)31-10-8-29(9-11-31)16-3-1-2-15(12-16)22(25,26)27/h1-3,12-14H,4-11H2,(H,32,33).
What are the key properties of 1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 470.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70001899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).